MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ACROSORGANICS-ZINC00162323

MMsINC code: MMs00006008

Type: Ionized
Formula: C₉H₇O₂-

SMILES:

O=C([O-])c1ccc(cc1)C=C

InChI:

InChI=1/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8318 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.153 g/mol	logS: -2.71142	SlogP: 0.6931	Reactive groups: 0

Topological Properties
Globularity: 0.0139242	Sterimol/B1: 2.097	Sterimol/B2: 2.57248	Sterimol/B3: 3.26972
Sterimol/B4: 4.23785	Sterimol/L: 11.729

Surface and Volume Properties
Accessible surface: 335.062	Positive charged surface: 149.857	Negative charged surface: 185.204	Volume: 145.625
Hydrophobic surface: 207.901	Hydrophilic surface: 127.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00006007
ACROSORGANICS-ZINC00162323